GGA-SCAN failure to describe multiple valance states of copper
ORAL
Abstract
The Strongly Constrained and appropriately normed meta-GGA (GGA-SCAN) is a parameter-free first principles density-functional celebrated for correctly describing spectral properties of strongly correlated systems. GGA-SCAN correctly predicts the gapping of e.g. Mott insulators and cuprite superconductors, where conventional GGA functionals fail. We test GGA-SCAN's predictive power for thermochemical formation enthalpies of cuprous oxide Cu2O, cupric oxide CuO, and YBa2Cu3O7-δ (YBCO), and find that SCAN fails to predict the relative stability of Cu+I(d10) vs. Cu+II(d9), excessively stabilizing Cu+II(d9) such that Cu2O is thermochemically unstable. Ensuingly, GGA-SCAN also predicts unphysical defect structures for YBCO at small δ. While conventional GGA functionals can be corrected for both spectral and thermochemical properties by Hubbard-U corrections, GGA-SCAN cannot.
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Presenters
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Hannes Raebiger
Yokohama Natl Univ
Authors
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Hannes Raebiger
Yokohama Natl Univ
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Noriyuki Egawa
Yokohama Natl Univ
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Soungmin Bae
Yokohama Natl University & Tokyo Tech